- InChI
- InChI=1S/C7H8O2/c1-5-3-7(8)4-6(2)9-5/h3-4H,1-2H3
- InChI Key
- VSYFZULSKMFUJJ-UHFFFAOYSA-N
- Formula
- C7H8O2
- SMILES
- Cc1cc(=O)cc(C)o1
- Molecular Weight1
- 124.14
- Other Names
-
- 2,6-Dimethyl-4H-pyran-4-one
- 2,6-Dimethyl-g-pyrone
- 2,6-Dimethyl-pyran-4-one
- 2,6-Dimethyl-«gamma»-pyrone
- 2,6-dimethyl-.gamma.-pyrone
- 2,6-dimethyl-4-pyranone
- 2,6-dimethyl-4-pyrone
- «gamma»-2,6-Dimethylpyrone
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| PAff | 941.50 | kJ/mol | NIST |
| BasG | 907.30 | kJ/mol | NIST |
| ΔvapH° | 71.08 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.03 | eV | NIST |
| logPoct/wat | 1.257 | Crippen Calculated Property | |
| McVol | 97.470 | ml/mol | McGowan Calculated Property |
| Tboil | 522.20 | K | NIST |
Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 86.80 | kJ/mol | 298.15 | When theory and experiment hold hands: The thermochemistry of gamma-pyrone derivatives |
Similar Compounds
Find more compounds similar to 4H-Pyran-4-one, 2,6-dimethyl-.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- When theory and experiment hold hands: The thermochemistry of gamma-pyrone derivatives
- McGowan Method
- NIST Webbook
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